Structure of PDB 6hv4 Chain H Binding Site BS01

Receptor Information

>6hv4 Chain H (length=226) Species: 9606,559292

TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAA
DAEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIV
AGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEE
AIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQ
KSYKFPRGTTAVLKESIVNICDIQEE

Ligand information

• Ligand ID: GQK
• InChI: InChI=1S/C31H44N4O7/c1-21(32-27(36)20-35-14-16-42-17-15-35)29(38)34-26(19-23-10-12-24(41-4)13-11-23)30(39)33-25(28(37)31(2,3)40)18-22-8-6-5-7-9-22/h5-13,21,25-26,28,37,40H,14-20H2,1-4H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,28+/m0/s1
• InChIKey: JDPKNDJAIBLVBS-BZACYDOXSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](Cc2ccccc2)[C@H](C(C)(C)O)O)NC(=O)CN3CCOCC3
  CACTVS 3.385: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C(C)(C)O)cc1
  OpenEye OEToolkits 2.0.6: CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(Cc2ccccc2)C(C(C)(C)O)O)NC(=O)CN3CCOCC3
  CACTVS 3.385: COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)C(C)(C)O)cc1
• Formula: C31 H44 N4 O7
• Name: (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
• PDB chain: 6hv4 Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hv4 Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): T1 A20 T21 G47 V48 A49
• Binding residue (residue number reindexed from 1): T1 A20 T21 G47 V48 A49
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.23,IC50=590nM

Enzymatic activity

• Catalytic site (original residue number in PDB): T1 D17 R19 K33 G47 S129 D166 S169
• Catalytic site (residue number reindexed from 1): T1 D17 R19 K33 G47 S129 D166 S169
• Enzyme Commision number: 3.4.25.1: proteasome endopeptidase complex.

Gene Ontology

Molecular Function

• GO:0004298 threonine-type endopeptidase activity

Biological Process

• GO:0051603 proteolysis involved in protein catabolic process

Cellular Component

• GO:0005839 proteasome core complex

External links

• PDB: RCSB:6hv4, PDBe:6hv4, PDBj:6hv4
• PDBsum: 6hv4
• PubMed: 30657666
• UniProt: P25043|PSB2_YEAST Proteasome subunit beta type-2 (Gene Name=PUP1);
  P40306|PSB10_HUMAN Proteasome subunit beta type-10 (Gene Name=PSMB10)